N-(5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl)-4-(bromo)benzamide

ID: ALA4438010

Chembl Id: CHEMBL4438010

PubChem CID: 4461060

Max Phase: Preclinical

Molecular Formula: C19H16BrN3O2

Molecular Weight: 398.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C19H16BrN3O2/c20-16-9-7-13(8-10-16)17(24)21-19-23-22-18(25-19)15-6-5-12-3-1-2-4-14(12)11-15/h5-11H,1-4H2,(H,21,23,24)

Standard InChI Key:  VGEPDSRTNAGLDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438010

   4-bromo-N-(5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.26

Molecular Weight (Monoisotopic): 397.0426

AlogP: 4.63

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.25

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.56

References

1. Kaur J, Soto-Velasquez M, Ding Z, Ghanbarpour A, Lill MA, van Rijn RM, Watts VJ, Flaherty DP..  (2019)  Optimization of a 1,3,4-oxadiazole series for inhibition of Ca²⁺/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain.,  162  [PMID:30472604] [10.1016/j.ejmech.2018.11.036]

Source

Source(1):

• Scientific Literature